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arXiv · 1906.06934

Exploring the transport properties of equatorially low coordinated erbium single ion magnets

Silvia Giménez-Santamarina·Salvador Cardona-Serra·José J. Baldoví
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Abstract

Single-molecule spin transport represents the lower limit of miniaturization of spintronic devices. These experiments, although extremely challenging, are key to understand the magneto-electronic properties of a molecule in a junction. In this context, theoretical screening of new magnetic molecules provides invaluable knowledge before carrying out sophisticated experiments. Herein, we investigate the transport properties of three equatorially low-coordinated erbium single ion magnets with $C_{3v}$ symmetry: Er[N(SiMe$_3$)$_2$]$_3$ (1), Er(btmsm)$_3$ (2) and Er(dbpc)$_3$ (3), where btmsm = bis(trimethylsilyl)methyl and dbpc = 2,6-di-tert-butyl-p-cresolate. Our ligand field analysis, based on previous spectroscopic data, confirms a ground state mainly characterized by $M_J$ =$\pm$15/2 in all three of them. The relaxation of their molecular structures when placed between two Au (111) electrodes leads to an even more symmetric $\sim D_{3h}$ environment, which ensures that these molecules would retain their single-molecule magnet behavior in the device setup. Hence, we simulate spin dependent transport using the DFT optimized structures on the basis of the non-equilibrium Green's function formalism, which, in 1 and 2, suggests a remarkable molecular spin filtering under the effect of an external magnetic field.

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Silvia Giménez-Santamarina, Salvador Cardona-Serra, José J. Baldoví. 2019-06-17. Exploring the transport properties of equatorially low coordinated erbium single ion magnets. https://doi.org/10.1016/j.jmmm.2019.165455

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